index int64 1 134k | A float64 0 620k | B float64 0.34 438 | C float64 0.33 283 | mu float64 0 29.6 | alpha float64 6.31 197 | homo float64 -0.43 -0.1 | lumo float64 -0.18 0.19 | gap float64 0.02 0.62 | r2 float64 19 3.37k | zpve float64 0.02 0.27 | U0 float64 -714.57 -40.48 | U float64 -714.56 -40.48 | H float64 -714.56 -40.48 | G float64 -714.6 -40.5 | Cv float64 6 47 | smiles stringlengths 1 28 | canonsmiles stringlengths 1 34 | isSmilesEqual bool 2 classes | generic_scaffold stringlengths 1 21 | scaffold stringlengths 0 31 | rdkit_WT float64 16 152 | rdkit_MR float64 3.61 43.7 | rdkit_LogP float64 -4.91 3.76 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
56,543 | 2.80612 | 1.0299 | 0.96169 | 2.7762 | 78.14 | -0.2568 | -0.0341 | 0.2227 | 1,323.3433 | 0.154743 | -423.014522 | -423.003978 | -423.003034 | -423.050277 | 37.923 | CC(C#C)C(O)C(C)=O | C#CC(C)C(O)C(C)=O | false | CCC(C)C(C)C(C)C | 126.155 | 34.6848 | 0.2056 | 2 | 1 | |
25,144 | 3.75424 | 1.23396 | 0.92871 | 4.6854 | 70.89 | -0.2709 | -0.0925 | 0.1784 | 1,127.8807 | 0.080364 | -431.745095 | -431.738228 | -431.737283 | -431.77674 | 25.261 | O=C1NC=NC(=C1)C#N | N#Cc1cc(=O)[nH]cn1 | false | CCC1CCCC(C)C1 | O=c1ccnc[nH]1 | 121.099 | 29.5727 | -0.35842 | 3 | 1 |
21,019 | 6.78549 | 1.38614 | 1.15944 | 3.4406 | 69.86 | -0.2417 | -0.0163 | 0.2254 | 977.5849 | 0.096283 | -357.63508 | -357.627876 | -357.626931 | -357.66673 | 25.658 | CN1C=NC(=N1)C#C | C#Cc1ncn(C)n1 | false | CCC1CCC(C)C1 | c1nc[nH]n1 | 107.116 | 28.938 | -0.2036 | 3 | 0 |
28,557 | 2.47459 | 1.77212 | 1.03839 | 3.8469 | 71.01 | -0.1959 | -0.0359 | 0.16 | 1,071.1867 | 0.113517 | -453.9962 | -453.98808 | -453.987136 | -454.02929 | 30.105 | NC1=CC=C(O)N1C=O | Nc1ccc(O)n1C=O | false | CCC1C(C)CCC1C | c1cc[nH]c1 | 126.115 | 32.6577 | -0.1858 | 4 | 2 |
59,754 | 2.56505 | 1.40054 | 0.95244 | 1.8063 | 75.94 | -0.2196 | -0.0287 | 0.1909 | 1,246.6943 | 0.170098 | -440.280429 | -440.271335 | -440.270391 | -440.314361 | 33.764 | CN(C)C1COCC1=O | CN(C)C1COCC1=O | true | CC(C)C1CCCC1C | O=C1CCOC1 | 129.159 | 33.301 | -0.4841 | 3 | 0 |
73,021 | 3.0152 | 1.2947 | 1.12903 | 1.6825 | 82.76 | -0.2378 | 0.0869 | 0.3247 | 1,186.079 | 0.182416 | -387.038382 | -387.029714 | -387.02877 | -387.071867 | 33.245 | CC12CCC1C2C1CO1 | CC12CCC1C2C1CO1 | true | CC12CCC1C2C1CC1 | C1OC1C1C2CCC21 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
76,580 | 2.90005 | 1.20506 | 1.18893 | 1.0966 | 71.44 | -0.2143 | 0.0495 | 0.2638 | 1,153.9944 | 0.1592 | -460.1365 | -460.127849 | -460.126905 | -460.169949 | 32.992 | OC1C(O)C11CCCO1 | OC1C(O)C12CCCO2 | false | CC1C(C)C12CCCC2 | C1COC2(C1)CC2 | 130.143 | 29.9306 | -0.729 | 3 | 2 |
83,027 | 2.54884 | 1.33503 | 1.20483 | 0.2016 | 91.18 | -0.225 | 0.0377 | 0.2627 | 1,211.4122 | 0.206831 | -351.171136 | -351.162041 | -351.161097 | -351.204609 | 35.379 | CC1C2CC=C(C)CC12 | CC1=CCC2C(C)C2C1 | false | CC1CCC2C(C)C2C1 | C1=CCC2CC2C1 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
60,827 | 3.58339 | 0.90761 | 0.86887 | 2.0556 | 72.65 | -0.266 | -0.0396 | 0.2265 | 1,395.9787 | 0.157131 | -460.152593 | -460.143122 | -460.142178 | -460.187405 | 34.73 | OC(C=O)C(O)C1CC1 | O=CC(O)C(O)C1CC1 | false | CCC(C)C(C)C1CC1 | C1CC1 | 130.143 | 30.8016 | -0.6829 | 3 | 2 |
87,319 | 2.16509 | 1.31955 | 0.94125 | 4.9263 | 74.48 | -0.2762 | -0.0513 | 0.2249 | 1,256.1292 | 0.134236 | -418.011174 | -418.001774 | -418.00083 | -418.046117 | 33.06 | CC1NC1(CC#N)C=O | CC1NC1(C=O)CC#N | false | CCCC1(CC)CC1C | C1CN1 | 124.143 | 31.6227 | -0.17052 | 3 | 1 |
50,345 | 3.08438 | 1.51134 | 1.3527 | 2.23 | 66.52 | -0.2533 | -0.0329 | 0.2204 | 979.0395 | 0.137512 | -458.974565 | -458.967378 | -458.966434 | -459.006639 | 27.443 | O=CC1CC2OCC1O2 | O=CC1CC2OCC1O2 | true | CCC1CC2CCC1C2 | C1CC2OCC1O2 | 128.127 | 28.784 | -0.0533 | 3 | 0 |
16,706 | 2.95382 | 2.17202 | 1.75757 | 2.9171 | 70.98 | -0.2315 | -0.0017 | 0.2298 | 839.8189 | 0.155467 | -347.815782 | -347.80881 | -347.807866 | -347.846705 | 27.597 | CC1CC2CC1C2=O | CC1CC2CC1C2=O | true | CC1CC2CC1C2C | O=C1C2CCC1C2 | 110.156 | 30.385 | 1.2314 | 1 | 0 |
78,624 | 2.6712 | 1.70229 | 1.34567 | 4.4935 | 75.48 | -0.2383 | 0.0049 | 0.2432 | 1,010.8975 | 0.146705 | -401.91133 | -401.903183 | -401.902239 | -401.943646 | 31.397 | CC1N2C3C(C2=O)C13C | CC1N2C(=O)C3C2C31C | false | CC1C2C(C)C3(C)C1C23 | O=C1C2C3CN1C32 | 123.155 | 31.693 | 0.2354 | 1 | 0 |
18,089 | 4.99915 | 1.2261 | 1.19435 | 2.946 | 71.92 | -0.244 | 0.0861 | 0.33 | 1,080.042 | 0.166416 | -365.007154 | -364.999464 | -364.99852 | -365.039617 | 29.355 | OCCN1C2CCC12 | OCCN1C2CCC21 | false | CCCC1C2CCC12 | C1CC2NC12 | 113.16 | 30.6018 | -0.1747 | 2 | 1 |
89,257 | 2.42811 | 1.77859 | 1.31448 | 1.5906 | 78.04 | -0.2231 | 0.0659 | 0.289 | 1,040.6348 | 0.17079 | -403.075862 | -403.067641 | -403.066697 | -403.107946 | 33.224 | CC1CC2(O)C3NC3C12 | CC1CC2(O)C3NC3C12 | true | CC1CC2(C)C3CC3C12 | C1CC2C1C1NC21 | 125.171 | 32.9325 | -0.2725 | 2 | 2 |
121,042 | 3.26693 | 0.92189 | 0.79888 | 2.2137 | 76.87 | -0.2661 | 0.0224 | 0.2885 | 1,503.2827 | 0.170847 | -440.309991 | -440.300743 | -440.299799 | -440.345058 | 33.355 | CCCC1OCC(=N)O1 | CCCC1OCC(=N)O1 | true | CCCC1CCC(C)C1 | N=C1COCO1 | 129.159 | 33.4597 | 1.13667 | 3 | 1 |
101,137 | 2.559 | 1.43404 | 1.02722 | 1.7375 | 70.95 | -0.2541 | 0.0562 | 0.3103 | 1,177.5771 | 0.158411 | -460.113211 | -460.104395 | -460.10345 | -460.146774 | 33.533 | OCC(O)C12CCC1O2 | OCC(O)C12CCC1O2 | true | CCC(C)C12CCC1C2 | C1CC2OC12 | 130.143 | 29.9306 | -0.729 | 3 | 2 |
56,154 | 3.434 | 0.83718 | 0.78551 | 1.2835 | 84.56 | -0.2577 | 0.0363 | 0.294 | 1,588.6916 | 0.192391 | -404.355382 | -404.345042 | -404.344098 | -404.391529 | 37.603 | CC(=N)OCC1(C)CC1 | CC(=N)OCC1(C)CC1 | true | CC(C)CCC1(C)CC1 | C1CC1 | 127.187 | 36.6937 | 1.80027 | 2 | 1 |
130,211 | 2.52302 | 1.84862 | 1.07056 | 1.4444 | 77.53 | -0.1827 | -0.0313 | 0.1515 | 1,046.0456 | 0.115998 | -446.300727 | -446.292836 | -446.291891 | -446.332632 | 31.056 | NC1=NNN=C(N)C1=N | N=c1c(N)n[nH]nc1N | false | CC1CCCC(C)C1C | N=c1cn[nH]nc1 | 126.123 | 31.0622 | -1.55143 | 5 | 4 |
130,783 | 3.35655 | 1.23533 | 0.9548 | 5.1304 | 64.58 | -0.2605 | -0.0123 | 0.2482 | 1,145.6696 | 0.088609 | -452.720868 | -452.713041 | -452.712097 | -452.754521 | 27.759 | O=C1ON=CN1CC#C | C#CCn1cnoc1=O | false | CCCC1CCCC1C | O=c1[nH]cno1 | 124.099 | 29.596 | -0.5305 | 4 | 0 |
119,761 | 3.99168 | 0.83624 | 0.70347 | 5.015 | 81.48 | -0.2308 | -0.0361 | 0.1947 | 1,593.0287 | 0.158363 | -423.056938 | -423.047741 | -423.046797 | -423.091858 | 32.66 | COCC1=CC(=O)CC1 | COCC1=CC(=O)CC1 | true | CCCC1CCC(C)C1 | O=C1C=CCC1 | 126.155 | 34.2 | 0.9221 | 2 | 0 |
71,118 | 2.8916 | 1.86071 | 1.60236 | 1.3207 | 78.02 | -0.2255 | 0.0205 | 0.246 | 912.5748 | 0.162231 | -385.906709 | -385.89995 | -385.899006 | -385.937109 | 29.598 | OC12CC3C(C1)C3C=C2 | OC12C=CC3C(C1)C3C2 | false | CC12CCC3C(C1)C3C2 | C1=CC2C3CC1CC23 | 122.167 | 33.7938 | 0.9433 | 1 | 1 |
126,627 | 3.29591 | 1.05877 | 0.85151 | 2.3548 | 73.68 | -0.2365 | 0.0285 | 0.265 | 1,369.0623 | 0.149227 | -435.304508 | -435.295715 | -435.294771 | -435.339131 | 31.575 | CCCN1N=CN=C1O | CCCn1ncnc1O | false | CCCC1CCCC1C | c1nc[nH]n1 | 127.147 | 31.9778 | 0.3937 | 4 | 1 |
129,766 | 3.54432 | 1.62327 | 1.12308 | 4.3066 | 76.92 | -0.1988 | -0.0321 | 0.1668 | 1,017.1294 | 0.116094 | -412.991113 | -412.984175 | -412.98323 | -413.02232 | 26.967 | NC1=C2C=CCN2N=N1 | Nc1nnn2c1C=CC2 | false | CC1CCC2CCCC12 | C1=Cc2cnnn2C1 | 122.131 | 33.4684 | -0.1129 | 4 | 1 |
113,762 | 2.45593 | 1.09927 | 0.89656 | 3.0179 | 79.47 | -0.2491 | -0.02 | 0.2291 | 1,410.4401 | 0.179409 | -424.220846 | -424.210489 | -424.209545 | -424.257093 | 36.688 | CCC1OC1C(C)C=O | CCC1OC1C(C)C=O | true | CCC(C)C1CC1CC | C1CO1 | 128.171 | 34.18 | 0.9988 | 2 | 0 |
125,090 | 3.2478 | 1.25031 | 0.90905 | 3.1563 | 77.18 | -0.2153 | -0.0572 | 0.158 | 1,219.3213 | 0.125121 | -434.108954 | -434.100149 | -434.099205 | -434.142492 | 31.736 | CC1=C(NN=C1N)C=O | Cc1c(N)n[nH]c1C=O | false | CCC1CCC(C)C1C | c1cn[nH]c1 | 125.131 | 33.1246 | 0.11282 | 3 | 2 |
66,671 | 4.74118 | 1.22026 | 1.17583 | 5.1922 | 66.97 | -0.2429 | -0.0107 | 0.2322 | 1,013.4405 | 0.088618 | -415.482028 | -415.475171 | -415.474226 | -415.513222 | 26.678 | OC12C3C1C1(C#N)C2N31 | N#CC12C3C4N1C2C43O | false | CCC12C3C4C1C4(C)C32 | C12C3C1N1C2C31 | 120.111 | 26.1988 | -1.31032 | 3 | 1 |
5,661 | 5.39952 | 2.25391 | 1.59014 | 0 | 61.77 | -0.2031 | -0.0023 | 0.2008 | 723.0864 | 0.086763 | -381.362751 | -381.357477 | -381.356533 | -381.391967 | 21.04 | O1C=CC2=C1C=CO2 | c1cc2occc2o1 | false | C1CC2CCCC2C1 | c1cc2occc2o1 | 108.096 | 28.48 | 2.0258 | 2 | 0 |
123,463 | 5.13209 | 0.91208 | 0.86819 | 2.6022 | 69.91 | -0.2557 | 0.0067 | 0.2624 | 1,327.9275 | 0.12631 | -434.066216 | -434.058456 | -434.057512 | -434.100896 | 27.702 | C(C1CO1)C1=NNC=N1 | c1nc(CC2CO2)n[nH]1 | false | C1CCC(CC2CC2)C1 | c1nc(CC2CO2)n[nH]1 | 125.131 | 29.8267 | -0.254 | 3 | 1 |
68,408 | 2.40307 | 1.80327 | 1.37678 | 0.2037 | 88.93 | -0.255 | 0.0886 | 0.3436 | 1,066.5441 | 0.207633 | -351.14144 | -351.133425 | -351.132481 | -351.17324 | 33.758 | CC12CC(C1)CC21CC1 | CC12CC(C1)CC21CC1 | true | CC12CC(C1)CC21CC1 | C1C2CC1C1(CC1)C2 | 122.211 | 37.115 | 2.5866 | 0 | 0 |
93,145 | 2.31864 | 1.47516 | 1.0067 | 0.2606 | 92.95 | -0.226 | 0.0212 | 0.2472 | 1,277.3412 | 0.206629 | -351.170301 | -351.161102 | -351.160158 | -351.203871 | 36.18 | CC1CC=CCC=C1C | CC1=CCC=CCC1C | false | CC1CCCCCC1C | C1=CCCC=CC1 | 122.211 | 41.295 | 2.9188 | 0 | 0 |
68,990 | 2.81524 | 1.26684 | 1.13992 | 1.5106 | 83.73 | -0.2377 | 0.0846 | 0.3223 | 1,199.2496 | 0.182056 | -387.046618 | -387.037871 | -387.036926 | -387.080017 | 33.666 | CC12CC1(CC2)C1CO1 | CC12CCC1(C1CO1)C2 | false | CC12CCC1(C1CC1)C2 | C1CC2(C3CO3)CC12 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
29,822 | 3.22034 | 1.39936 | 0.98266 | 4.5398 | 78.49 | -0.1934 | -0.0563 | 0.1371 | 1,148.9083 | 0.125545 | -434.121823 | -434.113372 | -434.112428 | -434.156083 | 30.875 | CN1C=C(N)N=CC1=O | Cn1cc(N)ncc1=O | false | CC1CCC(C)C(C)C1 | O=c1cncc[nH]1 | 125.131 | 33.8904 | -0.6375 | 4 | 1 |
53,417 | 2.65048 | 1.05283 | 0.83651 | 1.8087 | 87.04 | -0.2332 | 0.0201 | 0.2533 | 1,450.3228 | 0.15728 | -385.873595 | -385.86368 | -385.862736 | -385.910245 | 34.383 | CC#CC1OCC=C1C | CC#CC1OCC=C1C | true | CCCC1CCCC1C | C1=CCOC1 | 122.167 | 36.947 | 1.3548 | 1 | 0 |
67,184 | 2.81084 | 1.50853 | 1.47114 | 2.2938 | 71.2 | -0.2346 | -0.0122 | 0.2224 | 973.2167 | 0.136779 | -421.818814 | -421.811566 | -421.810622 | -421.850265 | 29.242 | OC12C3CC1C(=O)CC23 | O=C1CC2C3CC1C23O | false | CC1CC2C3CC1C23C | O=C1CC2C3CC1C23 | 124.139 | 29.6608 | -0.0438 | 2 | 1 |
5,088 | 3.36707 | 1.95425 | 1.257 | 0.9712 | 68.29 | -0.1845 | 0.0356 | 0.22 | 944.9463 | 0.131404 | -379.946842 | -379.938667 | -379.937723 | -379.978865 | 30.508 | CC1=COC(N)=C1N | Cc1coc(N)c1N | false | CC1CCC(C)C1C | c1ccoc1 | 112.132 | 32.2698 | 0.75242 | 3 | 2 |
115,199 | 4.47194 | 0.96936 | 0.82557 | 4.5217 | 78.21 | -0.2455 | -0.0293 | 0.2162 | 1,355.6912 | 0.148837 | -439.098469 | -439.089999 | -439.089054 | -439.131838 | 31.6 | OCC1COC(=N)C=C1 | N=C1C=CC(CO)CO1 | false | CCC1CCC(C)CC1 | N=C1C=CCCO1 | 127.143 | 33.3945 | 0.15857 | 3 | 2 |
97,249 | 2.59709 | 1.38681 | 1.04934 | 1.3556 | 78.24 | -0.2469 | 0.0177 | 0.2645 | 1,212.0438 | 0.171253 | -440.29637 | -440.287206 | -440.286261 | -440.33057 | 33.401 | CN=C1OCOCC1C | CN=C1OCOCC1C | true | CCC1CCCCC1C | N=C1CCOCO1 | 129.159 | 34.427 | 0.6551 | 3 | 0 |
17,891 | 2.75161 | 2.13226 | 2.07084 | 1.7161 | 72.76 | -0.234 | 0.0786 | 0.3126 | 837.5491 | 0.180032 | -349.001723 | -348.994611 | -348.993667 | -349.032712 | 28.517 | CC1C2CCCC1O2 | CC1C2CCCC1O2 | true | CC1C2CCCC1C2 | C1CC2CC(C1)O2 | 112.172 | 31.676 | 1.5738 | 1 | 0 |
126,242 | 2.29753 | 1.35231 | 0.91297 | 4.3984 | 79.81 | -0.1953 | 0.0083 | 0.2036 | 1,317.3161 | 0.16037 | -415.387745 | -415.378313 | -415.377369 | -415.422966 | 33.578 | CCC1=C(NC)N=NN1 | CCc1[nH]nnc1NC | false | CCC1CCCC1CC | c1c[nH]nn1 | 126.163 | 35.3074 | 0.4088 | 3 | 2 |
39,473 | 2.39828 | 2.09403 | 1.53882 | 0.5949 | 75.21 | -0.2346 | 0.0145 | 0.2491 | 933.4333 | 0.162437 | -423.028313 | -423.02139 | -423.020446 | -423.059285 | 28.572 | C1CC2OC(CO1)C=C2 | C1=CC2COCCC1O2 | false | C1CCC2CCC(C1)C2 | C1=CC2COCCC1O2 | 126.155 | 33.237 | 0.7303 | 2 | 0 |
111,476 | 2.65182 | 1.61287 | 1.1243 | 2.1703 | 73.18 | -0.2466 | 0.0133 | 0.26 | 1,096.0946 | 0.148018 | -439.070714 | -439.062545 | -439.061601 | -439.10381 | 30.771 | COC1C2CC2OC1=N | COC1C(=N)OC2CC21 | false | CCC1C(C)CC2CC21 | N=C1CC2CC2O1 | 127.143 | 31.5037 | 0.39737 | 3 | 1 |
116,142 | 3.14487 | 1.10986 | 0.86483 | 1.5556 | 83.01 | -0.2415 | 0.0193 | 0.2608 | 1,396.6011 | 0.181953 | -424.233538 | -424.22418 | -424.223235 | -424.267755 | 34.622 | COC1OCCC(C)=C1 | COC1C=C(C)CCO1 | false | CCC1CCCC(C)C1 | C1=CCOCC1 | 128.171 | 35.123 | 1.3255 | 2 | 0 |
29,474 | 3.3313 | 1.68848 | 1.12108 | 4.5773 | 69.24 | -0.181 | 0.0328 | 0.2138 | 988.0335 | 0.103961 | -432.896772 | -432.889494 | -432.88855 | -432.928097 | 28.169 | OC1=CNC2=C1N=CN2 | Oc1c[nH]c2[nH]cnc12 | false | CC1CCC2CCCC12 | c1cc2nc[nH]c2[nH]1 | 123.115 | 32.1092 | 0.5966 | 2 | 3 |
60,043 | 2.46832 | 0.97243 | 0.89955 | 1.1115 | 93.26 | -0.218 | 0.0778 | 0.2957 | 1,531.7221 | 0.237957 | -369.596241 | -369.584962 | -369.584018 | -369.63231 | 42.199 | CC(C)CC1(C)CN1C | CC(C)CC1(C)CN1C | true | CC(C)CC1(C)CC1C | C1CN1 | 127.231 | 40.49 | 1.7366 | 1 | 0 |
39,720 | 5.02565 | 1.39555 | 1.27274 | 1.5846 | 80.7 | -0.2172 | -0.0061 | 0.2111 | 1,013.1754 | 0.149011 | -364.706841 | -364.700234 | -364.69929 | -364.737398 | 28.099 | C1CC11C2C3C=CC2N13 | C1=CC2C3C1N2C31CC1 | false | C1CC2C3C1C2C31CC1 | C1=CC2C3C1N2C31CC1 | 119.167 | 34.01 | 0.7714 | 1 | 0 |
72,962 | 2.59023 | 1.53759 | 1.20092 | 5.0425 | 80.5 | -0.2494 | 0.0245 | 0.274 | 1,098.3157 | 0.158354 | -382.047099 | -382.038109 | -382.037165 | -382.080228 | 34.012 | CC12CCN1C2(C)C#N | CC1(C#N)N2CCC21C | false | CCC1(C)C2CCC21C | C1CN2CC12 | 122.171 | 33.746 | 0.74668 | 2 | 0 |
11,096 | 6.3518 | 1.15421 | 1.08765 | 4.1785 | 63 | -0.2617 | -0.0492 | 0.2125 | 1,041.6401 | 0.107399 | -378.714913 | -378.70746 | -378.706516 | -378.747339 | 26.116 | O=CC1CC(N1)C#N | N#CC1CC(C=O)N1 | false | CCC1CC(CC)C1 | C1CNC1 | 110.116 | 27.0057 | -0.56062 | 3 | 1 |
29,448 | 3.15069 | 1.5705 | 1.06183 | 1.9707 | 86.02 | -0.1787 | 0.0125 | 0.1912 | 1,121.0456 | 0.149881 | -364.860223 | -364.852472 | -364.851528 | -364.892205 | 30.486 | CC1=CNC2=C1C=CC2 | Cc1c[nH]c2c1C=CC2 | false | CC1CCC2CCCC12 | C1=Cc2cc[nH]c2C1 | 119.167 | 38.2677 | 1.89242 | 0 | 1 |
111,702 | 2.14763 | 1.45045 | 1.04935 | 1.8002 | 83.86 | -0.2284 | 0.0159 | 0.2444 | 1,224.4218 | 0.157385 | -385.815116 | -385.806077 | -385.805133 | -385.849095 | 34.051 | CCC1C2COC12C#C | C#CC12OCC1C2CC | false | CCC1C2CCC12CC | C1OC2CC12 | 122.167 | 34.787 | 1.0446 | 1 | 0 |
63,479 | 3.04201 | 1.05664 | 0.91677 | 1.6436 | 88.81 | -0.235 | 0.0488 | 0.2838 | 1,380.7308 | 0.190452 | -367.165607 | -367.154769 | -367.153825 | -367.201259 | 40.292 | CC1(C)NC1(C)CC#C | C#CCC1(C)NC1(C)C | false | CCCC1(C)CC1(C)C | C1CN1 | 123.199 | 39.0697 | 1.1502 | 1 | 1 |
72,873 | 2.95279 | 1.43467 | 1.15277 | 3.4417 | 73.01 | -0.232 | -0.0297 | 0.2023 | 1,092.4163 | 0.146133 | -439.04469 | -439.036197 | -439.035253 | -439.078021 | 31.573 | CC12CNC1C(O2)C=O | CC12CNC1C(C=O)O2 | false | CCC1CC2(C)CCC12 | C1OC2CNC12 | 127.143 | 31.1327 | -0.6854 | 3 | 1 |
122,293 | 4.69052 | 0.71855 | 0.69773 | 2.4649 | 79.83 | -0.2314 | 0.0787 | 0.3101 | 1,673.6642 | 0.181446 | -424.155268 | -424.146015 | -424.145071 | -424.190271 | 34.296 | OCCCC12CC(C1)O2 | OCCCC12CC(C1)O2 | true | CCCCC12CC(C1)C2 | C1C2CC1O2 | 128.171 | 33.1578 | 0.6903 | 2 | 1 |
97,542 | 2.59528 | 0.82948 | 0.72741 | 4.0869 | 82.15 | -0.2744 | -0.0001 | 0.2743 | 1,646.3399 | 0.144253 | -401.934459 | -401.923754 | -401.92281 | -401.971437 | 37.345 | CCC#CC(C)(O)C#N | CCC#CC(C)(O)C#N | true | CCCCC(C)(C)CC | 123.155 | 34.3038 | 0.67438 | 2 | 1 | |
130,790 | 3.87598 | 1.29952 | 0.97322 | 4.5167 | 66.63 | -0.2908 | -0.1429 | 0.1479 | 1,070.2717 | 0.051436 | -467.52974 | -467.522354 | -467.52141 | -467.562711 | 25.882 | O=C1ON=NC(=N1)C#C | C#Cc1nnoc(=O)n1 | false | CCC1CCCC(C)C1 | O=c1ncnno1 | 123.071 | 26.298 | -1.1939 | 5 | 0 |
48,341 | 2.37197 | 1.42654 | 1.04691 | 3.9346 | 69.97 | -0.2605 | -0.0505 | 0.2101 | 1,117.7937 | 0.097882 | -436.672332 | -436.663679 | -436.662735 | -436.706156 | 31.179 | O=CC1(CC(=O)N1)C#C | C#CC1(C=O)CC(=O)N1 | false | CCC1(CC)CC(C)C1 | O=C1CCN1 | 123.111 | 30.3877 | -0.9228 | 2 | 1 |
31,543 | 3.3314 | 1.12966 | 0.86017 | 2.353 | 74.17 | -0.1645 | 0.0511 | 0.2156 | 1,315.7857 | 0.135372 | -455.150917 | -455.141204 | -455.14026 | -455.18568 | 34.757 | CNC1=CC(O)=C(N)O1 | CNc1cc(O)c(N)o1 | false | CCC1CC(C)C(C)C1 | c1ccoc1 | 128.131 | 34.3319 | 0.6091 | 4 | 3 |
100,954 | 2.05296 | 1.17264 | 0.96479 | 1.3754 | 88.96 | -0.2563 | 0.0777 | 0.3341 | 1,413.7637 | 0.226682 | -389.482488 | -389.471283 | -389.470339 | -389.5183 | 41.843 | CC(CO)C1(C)CC1C | CC(CO)C1(C)CC1C | true | CCC(C)C1(C)CC1C | C1CC1 | 128.215 | 38.1378 | 1.6609 | 1 | 1 |
40,970 | 3.48344 | 1.27884 | 1.15542 | 1.3904 | 70.39 | -0.252 | 0.0653 | 0.3174 | 1,105.8006 | 0.160828 | -460.139231 | -460.131548 | -460.130604 | -460.171695 | 29.593 | C1OCC11CCOCO1 | C1CC2(COC2)OCO1 | false | C1CCC2(CC1)CCC2 | C1CC2(COC2)OCO1 | 130.143 | 30.071 | 0.1498 | 3 | 0 |
21,571 | 4.24449 | 1.92976 | 1.32688 | 6.2519 | 58.03 | -0.255 | -0.0891 | 0.1659 | 822.0447 | 0.071642 | -430.704396 | -430.697649 | -430.696705 | -430.735289 | 24.745 | NC1=CC(=O)ON=N1 | Nc1cc(=O)onn1 | false | CC1CCCC(C)C1 | O=c1ccnno1 | 113.076 | 24.9804 | -0.988 | 5 | 1 |
73,584 | 2.37786 | 1.89 | 1.46875 | 1.0813 | 73.26 | -0.245 | 0.0734 | 0.3184 | 970.208 | 0.160322 | -422.994815 | -422.987363 | -422.986419 | -423.026277 | 30.557 | OC12CCCC1C1OC21 | OC12CCCC1C1OC12 | false | CC12CCCC1C1CC12 | C1CC2C(C1)C1OC21 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
101,854 | 3.02049 | 0.66476 | 0.60835 | 1.7566 | 83.86 | -0.2453 | 0.026 | 0.2714 | 1,947.9635 | 0.191056 | -441.480089 | -441.468886 | -441.467942 | -441.51771 | 39.128 | CCC(O)COC=NC | CCC(O)COC=NC | true | CCCCCC(C)CC | 131.175 | 36.6658 | 0.432 | 3 | 1 | |
131,469 | 3.28647 | 1.62963 | 1.13976 | 3.4824 | 68.68 | -0.2285 | -0.0434 | 0.1851 | 993.265 | 0.102676 | -436.6624 | -436.655634 | -436.65469 | -436.693636 | 26.177 | OC1C=CC2=C1ON=C2 | OC1C=Cc2cnoc21 | false | CC1CCC2CCCC12 | C1=Cc2cnoc2C1 | 123.111 | 30.4968 | 0.7348 | 3 | 1 |
17,765 | 5.41824 | 1.32105 | 1.27799 | 1.443 | 74.94 | -0.2206 | 0.0483 | 0.2689 | 1,000.3711 | 0.141797 | -326.604247 | -326.597032 | -326.596088 | -326.63604 | 28.107 | C#CCN1C2CC1C2 | C#CCN1C2CC1C2 | true | CCCC1C2CC1C2 | C1C2CC1N2 | 107.156 | 32.349 | 0.4662 | 1 | 0 |
36,272 | 4.45373 | 0.96219 | 0.89724 | 4.4807 | 79.71 | -0.2248 | 0.0374 | 0.2622 | 1,304.5549 | 0.148553 | -364.742032 | -364.734254 | -364.73331 | -364.774984 | 30.244 | N#CCC1C2C3CC3C12 | N#CCC1C2C3CC3C12 | true | CCCC1C2C3CC3C12 | C1C2C1C1CC21 | 119.167 | 32.297 | 1.41198 | 1 | 0 |
91,855 | 3.60504 | 1.08694 | 0.96688 | 3.0204 | 83.64 | -0.2449 | -0.0187 | 0.2262 | 1,294.9466 | 0.182811 | -387.113273 | -387.104585 | -387.103641 | -387.146548 | 33.495 | CC1CC2CC2(C1)C=O | CC1CC2CC2(C=O)C1 | false | CCC12CC(C)CC1C2 | C1CC2CC2C1 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
100,593 | 3.94041 | 0.79708 | 0.68658 | 1.8492 | 77.44 | -0.2509 | -0.0191 | 0.2318 | 1,641.7682 | 0.158273 | -456.386571 | -456.376441 | -456.375497 | -456.422387 | 35.909 | CCC(O)C(=O)NC=N | CCC(O)C(=O)NC=N | true | CCCC(C)C(C)CC | 130.147 | 33.2242 | -0.51943 | 3 | 3 | |
97,509 | 2.5354 | 0.93693 | 0.72335 | 3.2778 | 80.1 | -0.2579 | -0.057 | 0.2009 | 1,567.0429 | 0.13325 | -421.79108 | -421.781325 | -421.780381 | -421.827996 | 33.134 | CCC#CC(=O)C1CO1 | CCC#CC(=O)C1CO1 | true | CCCCC(C)C1CC1 | C1CO1 | 124.139 | 32.814 | 0.3677 | 2 | 0 |
87,305 | 2.19384 | 1.3394 | 0.95772 | 5.1638 | 75.99 | -0.2758 | 0.007 | 0.2828 | 1,241.1296 | 0.120894 | -400.707772 | -400.698308 | -400.697364 | -400.742514 | 33.788 | CC1OC1(CC#N)C#C | C#CC1(CC#N)OC1C | false | CCCC1(CC)CC1C | C1CO1 | 121.139 | 32.341 | 0.69078 | 2 | 0 |
94,337 | 2.81732 | 1.24984 | 1.07574 | 1.4946 | 74.88 | -0.255 | 0.0092 | 0.2642 | 1,169.7577 | 0.132838 | -421.749102 | -421.740203 | -421.739259 | -421.783005 | 32.66 | CC1OCC11OC1C#C | C#CC1OC12COC2C | false | CCC1CC12CCC2C | C1OCC12CO2 | 124.139 | 31.851 | 0.1759 | 2 | 0 |
807 | 3.61016 | 2.25874 | 1.4015 | 1.7906 | 57.99 | -0.237 | -0.0314 | 0.2056 | 796.2944 | 0.086869 | -360.421732 | -360.413882 | -360.412938 | -360.453809 | 27.341 | OCC(=NO)C#C | C#CC(CO)=NO | false | CCC(CC)CC | 99.089 | 25.1403 | -0.5579 | 3 | 2 | |
117,311 | 4.68224 | 0.7475 | 0.65361 | 5.2616 | 68.25 | -0.2589 | 0.0143 | 0.2732 | 1,683.4001 | 0.134812 | -492.364198 | -492.354192 | -492.353248 | -492.400613 | 34.499 | CCOC(=O)NC(N)=O | CCOC(=O)NC(N)=O | true | CCCC(C)CC(C)C | 132.119 | 29.7411 | -0.1888 | 3 | 2 | |
126,393 | 3.40264 | 1.11352 | 0.89235 | 1.934 | 75.21 | -0.23 | 0.0322 | 0.2621 | 1,331.841 | 0.14827 | -435.311563 | -435.30227 | -435.301326 | -435.346446 | 32.832 | CCC1=NN(C)C(O)=N1 | CCc1nc(O)n(C)n1 | false | CCC1CC(C)C(C)C1 | c1nc[nH]n1 | 127.147 | 32.0458 | 0.0831 | 4 | 1 |
104,802 | 2.17918 | 1.33258 | 1.06585 | 0.1374 | 92.7 | -0.2331 | 0.0321 | 0.2652 | 1,313.7212 | 0.22914 | -352.378015 | -352.368134 | -352.36719 | -352.412413 | 38.326 | CCC1(CC)CC=CC1 | CCC1(CC)CC=CC1 | true | CCC1(CC)CCCC1 | C1=CCCC1 | 124.227 | 41.389 | 3.1428 | 0 | 0 |
92,690 | 2.98771 | 1.40471 | 0.99658 | 1.3528 | 77.33 | -0.2306 | -0.0285 | 0.2021 | 1,183.1832 | 0.149271 | -435.303143 | -435.294684 | -435.29374 | -435.335947 | 32.62 | CC1CN=C(N)C(=N)O1 | CC1CN=C(N)C(=N)O1 | true | CC1CCC(C)C(C)C1 | N=C1C=NCCO1 | 127.147 | 34.7631 | -0.26043 | 4 | 2 |
119,623 | 4.12688 | 0.96838 | 0.87944 | 1.9807 | 75.9 | -0.2466 | 0.0808 | 0.3274 | 1,379.9095 | 0.171659 | -440.249294 | -440.240558 | -440.239614 | -440.28322 | 32.148 | COCC12COCC1N2 | COCC12COCC1N2 | true | CCCC12CCCC1C2 | C1OCC2NC12 | 129.159 | 32.3497 | -0.6264 | 3 | 1 |
51,819 | 3.96915 | 0.92904 | 0.82058 | 2.5671 | 81.68 | -0.2087 | -0.0267 | 0.182 | 1,412.8055 | 0.170833 | -403.151233 | -403.142393 | -403.141448 | -403.185743 | 32.563 | O=CCN1CCC=CC1 | O=CCN1CC=CCC1 | false | CCCC1CCCCC1 | C1=CCNCC1 | 125.171 | 36.261 | 0.4472 | 2 | 0 |
124,691 | 3.78466 | 0.97408 | 0.82965 | 2.6364 | 69.91 | -0.2644 | -0.04 | 0.2244 | 1,347.0433 | 0.134974 | -455.119613 | -455.110834 | -455.10989 | -455.153862 | 31.635 | CC(CO)C1=CON=N1 | CC(CO)c1conn1 | false | CCC(C)C1CCCC1 | c1conn1 | 128.131 | 29.7988 | 0.1654 | 4 | 1 |
62,135 | 5.68586 | 0.55516 | 0.5279 | 2.1967 | 86.57 | -0.2511 | -0.0228 | 0.2283 | 2,035.9769 | 0.178573 | -387.073947 | -387.063053 | -387.062109 | -387.111199 | 38.288 | CC(CCC=O)CC#C | C#CCC(C)CCC=O | false | CCCCC(C)CCC | 124.183 | 37.912 | 1.6249 | 1 | 0 | |
62,961 | 2.092 | 1.8754 | 1.42202 | 2.9273 | 75.16 | -0.2496 | 0.0687 | 0.3183 | 1,018.3563 | 0.157143 | -422.966689 | -422.958128 | -422.957184 | -422.999199 | 33.705 | CC1(O)C2CC2C11CO1 | CC1(O)C2CC2C12CO2 | false | CC1(C)C2CC2C12CC2 | C1C2CC3(CO3)C12 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
24,205 | 4.25934 | 1.59103 | 1.38706 | 3.88 | 70.3 | -0.2037 | 0.022 | 0.2257 | 908.6453 | 0.116508 | -416.767728 | -416.761622 | -416.760677 | -416.798499 | 24.653 | C1C2OC1C1=C2NC=N1 | c1nc2c([nH]1)C1CC2O1 | false | C1CC2C3CC(C3)C2C1 | c1nc2c([nH]1)C1CC2O1 | 122.127 | 29.7717 | 0.9258 | 2 | 1 |
32,158 | 4.17407 | 1.16057 | 0.9133 | 0.6328 | 71.54 | -0.2495 | -0.0182 | 0.2313 | 1,210.3491 | 0.114679 | -454.017155 | -454.009529 | -454.008585 | -454.049484 | 28.205 | COC1=NC=NC(O)=C1 | COc1cc(O)ncn1 | false | CCC1CCCC(C)C1 | c1cncnc1 | 126.115 | 30.2488 | 0.1908 | 4 | 1 |
100,650 | 2.48313 | 1.08968 | 0.96676 | 0.4155 | 80.71 | -0.2504 | 0.0367 | 0.287 | 1,358.2649 | 0.177531 | -424.190895 | -424.179574 | -424.17863 | -424.226756 | 41.625 | CCC(O)C(C)(O)C#C | C#CC(C)(O)C(O)CC | false | CCC(C)C(C)(C)CC | 128.171 | 35.7546 | 0.1415 | 2 | 2 | |
55,376 | 3.28803 | 1.345 | 1.20502 | 5.9998 | 64 | -0.2493 | 0.0184 | 0.2678 | 1,042.5057 | 0.12589 | -475.036159 | -475.028744 | -475.0278 | -475.068622 | 28.028 | [O-]C(=O)C1[NH2+]CC2OC12 | O=C([O-])C1[NH2+]CC2OC21 | false | CC(C)C1CCC2CC21 | C1[NH2+]CC2OC12 | 129.115 | 24.2484 | -3.5507 | 3 | 1 |
111,158 | 4.25328 | 1.07896 | 0.99883 | 2.2248 | 76.58 | -0.25 | 0.0917 | 0.3416 | 1,239.1174 | 0.158669 | -422.931849 | -422.923731 | -422.922787 | -422.964602 | 31.169 | COC1C2CC1C21CO1 | COC1C2CC1C21CO1 | true | CCC1C2CC1C21CC1 | C1C2CC1C21CO1 | 126.155 | 31.077 | 0.4201 | 2 | 0 |
38,878 | 2.71681 | 2.14051 | 1.91437 | 0.9764 | 71.81 | -0.2373 | 0.0881 | 0.3254 | 836.7853 | 0.164825 | -423.027441 | -423.021696 | -423.020752 | -423.057129 | 25.903 | C1C2COC3CC2OC13 | C1OC2CC3OC2CC13 | false | C1CC2CC3CC2CC13 | C1OC2CC3OC2CC13 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
62,879 | 2.81813 | 1.5657 | 1.156 | 1.3841 | 76.05 | -0.2307 | 0.0742 | 0.305 | 1,101.6543 | 0.168927 | -440.207653 | -440.198472 | -440.197528 | -440.240493 | 36.401 | CC1(O)C2NC1C2(C)O | CC1(O)C2NC1C2(C)O | true | CC1(C)C2CC1C2(C)C | C1C2CC1N2 | 129.159 | 31.9593 | -1.1576 | 3 | 3 |
129,829 | 3.2382 | 1.42734 | 0.99123 | 4.9523 | 66.17 | -0.2367 | -0.0426 | 0.1941 | 1,085.4594 | 0.089333 | -489.886807 | -489.879172 | -489.878228 | -489.918806 | 29.097 | NC1=CC(=O)C(O)=NO1 | Nc1cc(=O)c(O)no1 | false | CC1CCC(C)C(C)C1 | O=c1cconc1 | 128.087 | 28.8502 | -0.6774 | 5 | 2 |
22,690 | 5.75227 | 0.59077 | 0.55738 | 1.5063 | 85.33 | -0.2316 | -0.0362 | 0.1954 | 1,916.1112 | 0.121091 | -437.790131 | -437.780359 | -437.779415 | -437.827141 | 33.36 | CC(=NO)C#CC1CO1 | CC(C#CC1CO1)=NO | false | CCC(C)CCC1CC1 | C1CO1 | 125.127 | 32.4115 | 0.2387 | 3 | 1 |
121,363 | 2.38538 | 1.17389 | 0.92801 | 0.5924 | 82.32 | -0.2525 | 0.0868 | 0.3393 | 1,402.9039 | 0.205471 | -425.444809 | -425.434784 | -425.43384 | -425.480413 | 36.305 | CCOC1OCCC1C | CCOC1OCCC1C | true | CCCC1CCCC1C | C1CCOC1 | 130.187 | 35.147 | 1.4054 | 2 | 0 |
97,287 | 1.85592 | 1.20196 | 0.77591 | 3.5529 | 81.04 | -0.2502 | -0.0236 | 0.2266 | 1,459.9265 | 0.133157 | -417.991372 | -417.981384 | -417.98044 | -418.027365 | 34.405 | CN=CN(CC#C)C=O | C#CCN(C=O)C=NC | false | CCCC(CC)CCC | 124.143 | 36.019 | -0.2639 | 2 | 0 | |
46,614 | 3.15079 | 1.50502 | 1.03837 | 4.1472 | 71.78 | -0.2442 | -0.0269 | 0.2173 | 1,087.3976 | 0.126375 | -437.925827 | -437.918181 | -437.917237 | -437.95856 | 27.827 | O=C1NCC2=C1COC2 | O=C1NCC2=C1COC2 | true | CC1CCC2CCCC12 | O=C1NCC2=C1COC2 | 125.127 | 30.8547 | -0.557 | 2 | 1 |
86,597 | 3.04541 | 1.10181 | 0.9167 | 1.0237 | 77.35 | -0.2463 | -0.0291 | 0.2172 | 1,332.4516 | 0.157491 | -423.01457 | -423.00552 | -423.004576 | -423.049152 | 32.975 | CC1OC(C2CC2)C1=O | CC1OC(C2CC2)C1=O | true | CC1CC(C2CC2)C1C | O=C1COC1C1CC1 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
70,747 | 2.51316 | 1.52879 | 1.14966 | 1.541 | 77.56 | -0.2472 | 0.079 | 0.3262 | 1,140.7888 | 0.183498 | -424.217163 | -424.208832 | -424.207888 | -424.249611 | 33.051 | CC12CCCOCC1O2 | CC12CCCOCC1O2 | true | CC12CCCCCC1C2 | C1COCC2OC2C1 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
50,136 | 4.01392 | 1.02965 | 0.89285 | 4.3598 | 74.07 | -0.2502 | -0.0403 | 0.2098 | 1,257.4112 | 0.123353 | -437.878741 | -437.870569 | -437.869624 | -437.912228 | 29.453 | O=CN1CC2(CC12)C=O | O=CN1CC2(C=O)CC12 | false | CCC1CC2(CC)CC12 | C1NC2CC12 | 125.127 | 29.672 | -0.584 | 2 | 0 |
24,750 | 3.62142 | 1.21659 | 0.91066 | 2.8254 | 73.22 | -0.2488 | -0.0685 | 0.1803 | 1,171.0381 | 0.088809 | -419.431117 | -419.423519 | -419.422575 | -419.463793 | 27.718 | O=C(C#C)C1=COC=C1 | C#CC(=O)c1ccoc1 | false | CCC(C)C1CCCC1 | c1ccoc1 | 120.107 | 31.8715 | 1.0955 | 2 | 0 |
130,232 | 3.14404 | 1.54784 | 1.03911 | 4.2504 | 61.65 | -0.2506 | -0.0736 | 0.177 | 1,035.3978 | 0.07696 | -505.93341 | -505.925753 | -505.924809 | -505.966377 | 27.785 | NC1=NOC(=N)C(=O)O1 | N=c1onc(N)oc1=O | false | CC1CCC(C)C(C)C1 | N=c1oncoc1=O | 129.075 | 25.3061 | -1.31053 | 6 | 2 |
117,163 | 3.44418 | 0.81567 | 0.71312 | 4.2575 | 81.53 | -0.2326 | 0.0343 | 0.2669 | 1,683.8145 | 0.191331 | -441.49579 | -441.484453 | -441.483509 | -441.533577 | 38.604 | CCN(C)C(=O)COC | CCN(C)C(=O)COC | true | CCCC(C)C(C)CC | 131.175 | 35.187 | 0.1111 | 2 | 0 | |
27,639 | 3.14366 | 1.21366 | 0.88212 | 6.2921 | 81.62 | -0.1973 | 0.0108 | 0.2081 | 1,266.0436 | 0.125806 | -396.995712 | -396.986904 | -396.98596 | -397.029082 | 32.318 | CC1=CC(C#N)=C(N)N1 | Cc1cc(C#N)c(N)[nH]1 | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 121.143 | 34.6571 | 0.777 | 2 | 2 |
49,850 | 3.62708 | 1.28059 | 1.05143 | 1.4354 | 67.67 | -0.2674 | -0.0501 | 0.2174 | 1,093.2296 | 0.112656 | -453.932902 | -453.925345 | -453.924401 | -453.965663 | 27.741 | N=C1OC(C=O)C2CN12 | N=C1OC(C=O)C2CN12 | true | CCC1CC(C)C2CC12 | N=C1OCC2CN12 | 126.115 | 29.1577 | -0.79693 | 3 | 1 |
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